N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-cyclopentylacetamide

• ChemBase编号: 453299
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@H](C1)NC(=O)CC1CCCC1)C1CC1
• Canonical SMILES: O=C(CC1CCCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H27N5O/c19-18-20-8-7-16(22-18)23-10-14(13-5-6-13)15(11-23)21-17(24)9-12-3-1-2-4-12/h7-8,12-15H,1-6,9-11H2,(H,21,24)(H2,19,20,22)/t14-,15+/m1/s1
• InChIKey: QUTBMOUVRZLYDG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-cyclopentylacetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-cyclopentylacetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 15.376216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8650814
• LogD (pH = 7.4): 1.9351597
• Log P: 2.176882
• 摩尔折射率: 95.0111 cm^3
• 极化性: 35.62609 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5